2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide

C26H36N4O3 — CID 155136660

IUPAC2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide
SMILESCOCCN1C[C@@H](C)[C@H](c2ccc(-c3cnc(N)c(C(=O)NC4CCC(O)CC4)c3)cc2)C1
InChIInChI=1S/C26H36N4O3/c1-17-15-30(11-12-33-2)16-24(17)19-5-3-18(4-6-19)20-13-23(25(27)28-14-20)26(32)29-21-7-9-22(31)10-8-21/h3-6,13-14,17,21-22,24,31H,7-12,15-16H2,1-2H3,(H2,27,28)(H,29,32)/t17-,21?,22?,24-/m1/s1
InChIKeyGDSWPILANWZVSS-IITSNUCMSA-N
MW452.60 g/mol
LogP3.05
Rot. Bonds7

About 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide

2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide (PubChem CID 155136660) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide
PubChem CID155136660
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide
SMILESCOCCN1C[C@@H](C)[C@H](c2ccc(-c3cnc(N)c(C(=O)NC4CCC(O)CC4)c3)cc2)C1
InChIInChI=1S/C26H36N4O3/c1-17-15-30(11-12-33-2)16-24(17)19-5-3-18(4-6-19)20-13-23(25(27)28-14-20)26(32)29-21-7-9-22(31)10-8-21/h3-6,13-14,17,21-22,24,31H,7-12,15-16H2,1-2H3,(H2,27,28)(H,29,32)/t17-,21?,22?,24-/m1/s1
InChIKeyGDSWPILANWZVSS-IITSNUCMSA-N
XLogP3.05
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide (CID 155136660) is 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide is COCCN1C[C@@H](C)[C@H](c2ccc(-c3cnc(N)c(C(=O)NC4CCC(O)CC4)c3)cc2)C1.
What is the InChIKey of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is GDSWPILANWZVSS-IITSNUCMSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-17-15-30(11-12-33-2)16-24(17)19-5-3-18(4-6-19)20-13-23(25(27)28-14-20)26(32)29-21-7-9-22(31)10-8-21/h3-6,13-14,17,21-22,24,31H,7-12,15-16H2,1-2H3,(H2,27,28)(H,29,32)/t17-,21?,22?,24-/m1/s1.
What are the key properties of 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide?
2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-hydroxycyclohexyl)-5-[4-[(3R,4S)-1-(2-methoxyethyl)-4-methylpyrrolidin-3-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155136660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).