2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide

C53H63F3N14O6 — CID 166771426

IUPAC2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide
SMILESNC(=O)C(CO)N1CC[C@H](Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)[C@@H](O)C1.NC(=O)CN1CC[C@@](O)(Cn2ccc3c(N(Cc4ccc(-n5cccn5)cc4)C4CC4)ncnc32)[C@H](O)C1
InChIInChI=1S/C27H32N8O3.C26H31F3N6O3/c28-24(37)16-32-13-9-27(38,23(36)15-32)17-33-12-8-22-25(33)29-18-30-26(22)34(20-6-7-20)14-19-2-4-21(5-3-19)35-11-1-10-31-35;27-26(28,29)18-3-1-16(2-4-18)11-35(19-5-6-19)25-20-8-10-34(24(20)31-15-32-25)12-17-7-9-33(13-22(17)37)21(14-36)23(30)38/h1-5,8,10-12,18,20,23,36,38H,6-7,9,13-17H2,(H2,28,37);1-4,8,10,15,17,19,21-22,36-37H,5-7,9,11-14H2,(H2,30,38)/t23-,27-;17-,21?,22+/m11/s1
InChIKeyQTPVNDVYFOFKHA-AXPKOCISSA-N
MW1049.17 g/mol
LogP3.22
Rot. Bonds18

About 2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide

2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide (PubChem CID 166771426) has the molecular formula C53H63F3N14O6 and a molecular weight of 1049.17 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide.

Molecular Properties

Compound Name2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide
PubChem CID166771426
Molecular FormulaC53H63F3N14O6
Molecular Weight1049.17 g/mol
Exact Mass1048.50
IUPAC Name2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide
SMILESNC(=O)C(CO)N1CC[C@H](Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)[C@@H](O)C1.NC(=O)CN1CC[C@@](O)(Cn2ccc3c(N(Cc4ccc(-n5cccn5)cc4)C4CC4)ncnc32)[C@H](O)C1
InChIInChI=1S/C27H32N8O3.C26H31F3N6O3/c28-24(37)16-32-13-9-27(38,23(36)15-32)17-33-12-8-22-25(33)29-18-30-26(22)34(20-6-7-20)14-19-2-4-21(5-3-19)35-11-1-10-31-35;27-26(28,29)18-3-1-16(2-4-18)11-35(19-5-6-19)25-20-8-10-34(24(20)31-15-32-25)12-17-7-9-33(13-22(17)37)21(14-36)23(30)38/h1-5,8,10-12,18,20,23,36,38H,6-7,9,13-17H2,(H2,28,37);1-4,8,10,15,17,19,21-22,36-37H,5-7,9,11-14H2,(H2,30,38)/t23-,27-;17-,21?,22+/m11/s1
InChIKeyQTPVNDVYFOFKHA-AXPKOCISSA-N
XLogP3.22
TPSA259.30 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.17
LogP ≤ 53.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide?
The IUPAC name of 2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide (CID 166771426) is 2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide.
What is the SMILES notation for 2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide?
The canonical SMILES for 2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide is NC(=O)C(CO)N1CC[C@H](Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)[C@@H](O)C1.NC(=O)CN1CC[C@@](O)(Cn2ccc3c(N(Cc4ccc(-n5cccn5)cc4)C4CC4)ncnc32)[C@H](O)C1.
What is the InChIKey of 2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide?
The InChIKey is QTPVNDVYFOFKHA-AXPKOCISSA-N. The full InChI is InChI=1S/C27H32N8O3.C26H31F3N6O3/c28-24(37)16-32-13-9-27(38,23(36)15-32)17-33-12-8-22-25(33)29-18-30-26(22)34(20-6-7-20)14-19-2-4-21(5-3-19)35-11-1-10-31-35;27-26(28,29)18-3-1-16(2-4-18)11-35(19-5-6-19)25-20-8-10-34(24(20)31-15-32-25)12-17-7-9-33(13-22(17)37)21(14-36)23(30)38/h1-5,8,10-12,18,20,23,36,38H,6-7,9,13-17H2,(H2,28,37);1-4,8,10,15,17,19,21-22,36-37H,5-7,9,11-14H2,(H2,30,38)/t23-,27-;17-,21?,22+/m11/s1.
What are the key properties of 2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide?
2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide has a molecular weight of 1049.17 g/mol, XLogP of 3.22, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide is sourced from PubChem (CID 166771426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).