N-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide

C26H25ClN4O3 — CID 140914889

IUPACN-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NC(=O)c5ccccc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C26H25ClN4O3/c1-34-24-11-18(16-32)21(13-22(24)27)23-15-31-10-8-20(12-25(31)29-23)30-9-7-19(14-30)28-26(33)17-5-3-2-4-6-17/h2-6,8,10-13,15,19,32H,7,9,14,16H2,1H3,(H,28,33)/t19-/m0/s1
InChIKeyPTLABLAEPSRYBS-IBGZPJMESA-N
MW476.96 g/mol
LogP4.16
Rot. Bonds6

About N-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide

N-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide (PubChem CID 140914889) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is N-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide
PubChem CID140914889
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC NameN-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NC(=O)c5ccccc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C26H25ClN4O3/c1-34-24-11-18(16-32)21(13-22(24)27)23-15-31-10-8-20(12-25(31)29-23)30-9-7-19(14-30)28-26(33)17-5-3-2-4-6-17/h2-6,8,10-13,15,19,32H,7,9,14,16H2,1H3,(H,28,33)/t19-/m0/s1
InChIKeyPTLABLAEPSRYBS-IBGZPJMESA-N
XLogP4.16
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Gsk-923295a
CID 46898058
3-chloro-N-[1-[[2-(dimethylamino)-1-oxoethyl]amino]-3-[4-[8-(1-hydroxyethyl)-2-imidazo[1,2-a]pyridinyl]phenyl]propan-2-yl]-4-propan-2-yloxybenzamide
CID 56644302
6-(2-chloro-4-{[5-(2-hydroxyethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino}phenoxy)isoindolin-1-one
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5-[2-Chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one
CID 57415415
4-(2-chloro-4-{[5-(2-hydroxyethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino}phenoxy)isoindolin-1-one
CID 57415418
7-[2-Chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2,3-dihydroisoindol-1-one
CID 57415535
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1-[(3-Chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
CID 151343945
1-[(3-Chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-8-methyl-6-[4-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]urea
CID 151731425
US20230348426, Example 717
CID 169319052
3-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide
CID 44532619
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CID 145965555

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of N-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide (CID 140914889) is N-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide is COc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NC(=O)c5ccccc5)C4)cc3n2)cc1Cl.
What is the InChIKey of N-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is PTLABLAEPSRYBS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-34-24-11-18(16-32)21(13-22(24)27)23-15-31-10-8-20(12-25(31)29-23)30-9-7-19(14-30)28-26(33)17-5-3-2-4-6-17/h2-6,8,10-13,15,19,32H,7,9,14,16H2,1H3,(H,28,33)/t19-/m0/s1.
What are the key properties of N-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide?
N-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 476.96 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 140914889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).