2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C35H40F3N7O4 — CID 126644034

IUPAC2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@H]3COC[C@@H]3OCc3ccc(-c4ccc(CN5CCN(CCO)CC5)c(C(F)(F)F)c4)cc3)c2)cn1
InChIInChI=1S/C35H40F3N7O4/c1-43-18-28(17-41-43)27-14-29(33(39)40-16-27)34(47)42-31-21-48-22-32(31)49-20-23-2-4-24(5-3-23)25-6-7-26(30(15-25)35(36,37)38)19-45-10-8-44(9-11-45)12-13-46/h2-7,14-18,31-32,46H,8-13,19-22H2,1H3,(H2,39,40)(H,42,47)/t31-,32-/m0/s1
InChIKeyYIWDRVDZDBKZGH-ACHIHNKUSA-N
MW679.74 g/mol
LogP3.57
Rot. Bonds11

About 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126644034) has the molecular formula C35H40F3N7O4 and a molecular weight of 679.74 g/mol. Its IUPAC name is 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID126644034
Molecular FormulaC35H40F3N7O4
Molecular Weight679.74 g/mol
Exact Mass679.31
IUPAC Name2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@H]3COC[C@@H]3OCc3ccc(-c4ccc(CN5CCN(CCO)CC5)c(C(F)(F)F)c4)cc3)c2)cn1
InChIInChI=1S/C35H40F3N7O4/c1-43-18-28(17-41-43)27-14-29(33(39)40-16-27)34(47)42-31-21-48-22-32(31)49-20-23-2-4-24(5-3-23)25-6-7-26(30(15-25)35(36,37)38)19-45-10-8-44(9-11-45)12-13-46/h2-7,14-18,31-32,46H,8-13,19-22H2,1H3,(H2,39,40)(H,42,47)/t31-,32-/m0/s1
InChIKeyYIWDRVDZDBKZGH-ACHIHNKUSA-N
XLogP3.57
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.74
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126644034) is 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3COC[C@@H]3OCc3ccc(-c4ccc(CN5CCN(CCO)CC5)c(C(F)(F)F)c4)cc3)c2)cn1.
What is the InChIKey of 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is YIWDRVDZDBKZGH-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H40F3N7O4/c1-43-18-28(17-41-43)27-14-29(33(39)40-16-27)34(47)42-31-21-48-22-32(31)49-20-23-2-4-24(5-3-23)25-6-7-26(30(15-25)35(36,37)38)19-45-10-8-44(9-11-45)12-13-46/h2-7,14-18,31-32,46H,8-13,19-22H2,1H3,(H2,39,40)(H,42,47)/t31-,32-/m0/s1.
What are the key properties of 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 679.74 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S,4R)-4-[[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]phenyl]methoxy]oxolan-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).