2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C36H44N6O3 — CID 126644080

IUPAC2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(CC5CCN(CCO)CC5)cc4)cc3)c2)cn1
InChIInChI=1S/C36H44N6O3/c1-41-23-31(22-39-41)30-20-32(35(37)38-21-30)36(44)40-33-3-2-4-34(33)45-24-27-7-11-29(12-8-27)28-9-5-25(6-10-28)19-26-13-15-42(16-14-26)17-18-43/h5-12,20-23,26,33-34,43H,2-4,13-19,24H2,1H3,(H2,37,38)(H,40,44)/t33-,34-/m0/s1
InChIKeyTWPIHVJGJGEAGZ-HEVIKAOCSA-N
MW608.79 g/mol
LogP4.85
Rot. Bonds11

About 2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126644080) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID126644080
Molecular FormulaC36H44N6O3
Molecular Weight608.79 g/mol
Exact Mass608.35
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(CC5CCN(CCO)CC5)cc4)cc3)c2)cn1
InChIInChI=1S/C36H44N6O3/c1-41-23-31(22-39-41)30-20-32(35(37)38-21-30)36(44)40-33-3-2-4-34(33)45-24-27-7-11-29(12-8-27)28-9-5-25(6-10-28)19-26-13-15-42(16-14-26)17-18-43/h5-12,20-23,26,33-34,43H,2-4,13-19,24H2,1H3,(H2,37,38)(H,40,44)/t33-,34-/m0/s1
InChIKeyTWPIHVJGJGEAGZ-HEVIKAOCSA-N
XLogP4.85
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.79
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-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-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126644080) is 2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(CC5CCN(CCO)CC5)cc4)cc3)c2)cn1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is TWPIHVJGJGEAGZ-HEVIKAOCSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-41-23-31(22-39-41)30-20-32(35(37)38-21-30)36(44)40-33-3-2-4-34(33)45-24-27-7-11-29(12-8-27)28-9-5-25(6-10-28)19-26-13-15-42(16-14-26)17-18-43/h5-12,20-23,26,33-34,43H,2-4,13-19,24H2,1H3,(H2,37,38)(H,40,44)/t33-,34-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 608.79 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-[[4-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).