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

C24H30F4N6O3 — CID 156511633

IUPAC2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide
SMILESNC(=O)C(CO)N1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1
InChIInChI=1S/C24H30F4N6O3/c25-20-22(30-9-15-7-8-33(11-19(15)36)18(12-35)21(29)37)31-13-32-23(20)34(17-5-6-17)10-14-1-3-16(4-2-14)24(26,27)28/h1-4,13,15,17-19,35-36H,5-12H2,(H2,29,37)(H,30,31,32)/t15-,18?,19+/m0/s1
InChIKeyATYBZAGGWIHUIR-JMRRQPBMSA-N
MW526.54 g/mol
LogP1.74
Rot. Bonds10

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

2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide (PubChem CID 156511633) has the molecular formula C24H30F4N6O3 and a molecular weight of 526.54 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide
PubChem CID156511633
Molecular FormulaC24H30F4N6O3
Molecular Weight526.54 g/mol
Exact Mass526.23
IUPAC Name2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide
SMILESNC(=O)C(CO)N1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1
InChIInChI=1S/C24H30F4N6O3/c25-20-22(30-9-15-7-8-33(11-19(15)36)18(12-35)21(29)37)31-13-32-23(20)34(17-5-6-17)10-14-1-3-16(4-2-14)24(26,27)28/h1-4,13,15,17-19,35-36H,5-12H2,(H2,29,37)(H,30,31,32)/t15-,18?,19+/m0/s1
InChIKeyATYBZAGGWIHUIR-JMRRQPBMSA-N
XLogP1.74
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide?
The IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide (CID 156511633) is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide.
What is the SMILES notation for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide?
The canonical SMILES for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide is NC(=O)C(CO)N1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1.
What is the InChIKey of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide?
The InChIKey is ATYBZAGGWIHUIR-JMRRQPBMSA-N. The full InChI is InChI=1S/C24H30F4N6O3/c25-20-22(30-9-15-7-8-33(11-19(15)36)18(12-35)21(29)37)31-13-32-23(20)34(17-5-6-17)10-14-1-3-16(4-2-14)24(26,27)28/h1-4,13,15,17-19,35-36H,5-12H2,(H2,29,37)(H,30,31,32)/t15-,18?,19+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide?
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide has a molecular weight of 526.54 g/mol, XLogP of 1.74, 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-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-3-hydroxypropanamide is sourced from PubChem (CID 156511633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).