2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C22H27F4N7O2 — CID 156511714

IUPAC2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESNC(=O)CN1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(F)(F)F)cn3)C3CC3)c2F)[C@H](O)C1
InChIInChI=1S/C22H27F4N7O2/c23-19-20(29-7-13-5-6-32(10-17(13)34)11-18(27)35)30-12-31-21(19)33(16-3-4-16)9-15-2-1-14(8-28-15)22(24,25)26/h1-2,8,12-13,16-17,34H,3-7,9-11H2,(H2,27,35)(H,29,30,31)/t13-,17+/m0/s1
InChIKeyFSSKQVKCVAJXQE-SUMWQHHRSA-N
MW497.50 g/mol
LogP1.78
Rot. Bonds9

About 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511714) has the molecular formula C22H27F4N7O2 and a molecular weight of 497.50 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156511714
Molecular FormulaC22H27F4N7O2
Molecular Weight497.50 g/mol
Exact Mass497.22
IUPAC Name2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESNC(=O)CN1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(F)(F)F)cn3)C3CC3)c2F)[C@H](O)C1
InChIInChI=1S/C22H27F4N7O2/c23-19-20(29-7-13-5-6-32(10-17(13)34)11-18(27)35)30-12-31-21(19)33(16-3-4-16)9-15-2-1-14(8-28-15)22(24,25)26/h1-2,8,12-13,16-17,34H,3-7,9-11H2,(H2,27,35)(H,29,30,31)/t13-,17+/m0/s1
InChIKeyFSSKQVKCVAJXQE-SUMWQHHRSA-N
XLogP1.78
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511714) is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is NC(=O)CN1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(F)(F)F)cn3)C3CC3)c2F)[C@H](O)C1.
What is the InChIKey of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is FSSKQVKCVAJXQE-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H27F4N7O2/c23-19-20(29-7-13-5-6-32(10-17(13)34)11-18(27)35)30-12-31-21(19)33(16-3-4-16)9-15-2-1-14(8-28-15)22(24,25)26/h1-2,8,12-13,16-17,34H,3-7,9-11H2,(H2,27,35)(H,29,30,31)/t13-,17+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 497.50 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).