N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide

C27H26N4O4 — CID 59374139

IUPACN-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide
SMILESCOc1ccc(C[C@@H](CO)NC(=O)c2cccnc2Oc2ccc(Nc3ccccn3)cc2)cc1
InChIInChI=1S/C27H26N4O4/c1-34-22-11-7-19(8-12-22)17-21(18-32)31-26(33)24-5-4-16-29-27(24)35-23-13-9-20(10-14-23)30-25-6-2-3-15-28-25/h2-16,21,32H,17-18H2,1H3,(H,28,30)(H,31,33)/t21-/m0/s1
InChIKeyADXCPNOGHXWWRK-NRFANRHFSA-N
MW470.53 g/mol
LogP4.35
Rot. Bonds10

About N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide

N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide (PubChem CID 59374139) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide
PubChem CID59374139
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide
SMILESCOc1ccc(C[C@@H](CO)NC(=O)c2cccnc2Oc2ccc(Nc3ccccn3)cc2)cc1
InChIInChI=1S/C27H26N4O4/c1-34-22-11-7-19(8-12-22)17-21(18-32)31-26(33)24-5-4-16-29-27(24)35-23-13-9-20(10-14-23)30-25-6-2-3-15-28-25/h2-16,21,32H,17-18H2,1H3,(H,28,30)(H,31,33)/t21-/m0/s1
InChIKeyADXCPNOGHXWWRK-NRFANRHFSA-N
XLogP4.35
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide (CID 59374139) is N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide is COc1ccc(C[C@@H](CO)NC(=O)c2cccnc2Oc2ccc(Nc3ccccn3)cc2)cc1.
What is the InChIKey of N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide?
The InChIKey is ADXCPNOGHXWWRK-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-34-22-11-7-19(8-12-22)17-21(18-32)31-26(33)24-5-4-16-29-27(24)35-23-13-9-20(10-14-23)30-25-6-2-3-15-28-25/h2-16,21,32H,17-18H2,1H3,(H,28,30)(H,31,33)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide?
N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 59374139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).