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

C25H29F7N6O3 — CID 156511672

IUPAC2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESNC(=O)CN1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1
InChIInChI=1S/C25H29F7N6O3/c26-20-21(34-9-15-7-8-37(11-18(15)39)12-19(33)40)35-13-36-22(20)38(17-5-6-17)10-14-1-3-16(4-2-14)23(41,24(27,28)29)25(30,31)32/h1-4,13,15,17-18,39,41H,5-12H2,(H2,33,40)(H,34,35,36)/t15-,18+/m0/s1
InChIKeyJYWIABYTODZNJT-MAUKXSAKSA-N
MW594.53 g/mol
LogP2.68
Rot. Bonds10

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

2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511672) has the molecular formula C25H29F7N6O3 and a molecular weight of 594.53 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156511672
Molecular FormulaC25H29F7N6O3
Molecular Weight594.53 g/mol
Exact Mass594.22
IUPAC Name2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESNC(=O)CN1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1
InChIInChI=1S/C25H29F7N6O3/c26-20-21(34-9-15-7-8-37(11-18(15)39)12-19(33)40)35-13-36-22(20)38(17-5-6-17)10-14-1-3-16(4-2-14)23(41,24(27,28)29)25(30,31)32/h1-4,13,15,17-18,39,41H,5-12H2,(H2,33,40)(H,34,35,36)/t15-,18+/m0/s1
InChIKeyJYWIABYTODZNJT-MAUKXSAKSA-N
XLogP2.68
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.53
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511672) is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]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-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is NC(=O)CN1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1.
What is the InChIKey of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is JYWIABYTODZNJT-MAUKXSAKSA-N. The full InChI is InChI=1S/C25H29F7N6O3/c26-20-21(34-9-15-7-8-37(11-18(15)39)12-19(33)40)35-13-36-22(20)38(17-5-6-17)10-14-1-3-16(4-2-14)23(41,24(27,28)29)25(30,31)32/h1-4,13,15,17-18,39,41H,5-12H2,(H2,33,40)(H,34,35,36)/t15-,18+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 594.53 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).