2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide

C30H31N5O5 — CID 155409466

IUPAC2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide
SMILESCCNC(=O)C(=O)[C@H]1CC1c1ccc(OCCCCOc2ccc3c(cnn3-c3ncccc3C(N)=O)c2)cc1
InChIInChI=1S/C30H31N5O5/c1-2-32-30(38)27(36)25-17-24(25)19-7-9-21(10-8-19)39-14-3-4-15-40-22-11-12-26-20(16-22)18-34-35(26)29-23(28(31)37)6-5-13-33-29/h5-13,16,18,24-25H,2-4,14-15,17H2,1H3,(H2,31,37)(H,32,38)/t24?,25-/m0/s1
InChIKeyUWWJHMDCDDYLPV-BBMPLOMVSA-N
MW541.61 g/mol
LogP3.57
Rot. Bonds13

About 2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide

2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide (PubChem CID 155409466) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is 2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide
PubChem CID155409466
Molecular FormulaC30H31N5O5
Molecular Weight541.61 g/mol
Exact Mass541.23
IUPAC Name2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide
SMILESCCNC(=O)C(=O)[C@H]1CC1c1ccc(OCCCCOc2ccc3c(cnn3-c3ncccc3C(N)=O)c2)cc1
InChIInChI=1S/C30H31N5O5/c1-2-32-30(38)27(36)25-17-24(25)19-7-9-21(10-8-19)39-14-3-4-15-40-22-11-12-26-20(16-22)18-34-35(26)29-23(28(31)37)6-5-13-33-29/h5-13,16,18,24-25H,2-4,14-15,17H2,1H3,(H2,31,37)(H,32,38)/t24?,25-/m0/s1
InChIKeyUWWJHMDCDDYLPV-BBMPLOMVSA-N
XLogP3.57
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indazol-6-ylamino)-N-(4-phenoxyphenyl)nicotinamide
CID 10295715
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4H-chromeno[4,3-c]pyrazol-2-yl)pyridine-3-carboxamide
CID 66719865
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-methoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 66720148
2-[4-(1H-indazol-5-yloxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277684
2-[(3S,4R)-3-fluoro-4-(1-methylindazol-5-yl)oxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277689
N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551960
N-[(1S)-1-(3-methoxyphenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551961
6-cyclopropyl-N-[2-(4-methoxyphenoxy)ethyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 9325593
6-cyclopropyl-N-[2-(4-methoxyphenyl)ethyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 9357707
6-cyclopropyl-N-[2-(4-methylphenoxy)ethyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 9357716
3-(3,4-diethoxyphenyl)-2-methyl-7-phenyl-N-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 16026330
N,2-bis(4-ethoxyphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride
CID 44522292

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide (CID 155409466) is 2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide is CCNC(=O)C(=O)[C@H]1CC1c1ccc(OCCCCOc2ccc3c(cnn3-c3ncccc3C(N)=O)c2)cc1.
What is the InChIKey of 2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide?
The InChIKey is UWWJHMDCDDYLPV-BBMPLOMVSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-2-32-30(38)27(36)25-17-24(25)19-7-9-21(10-8-19)39-14-3-4-15-40-22-11-12-26-20(16-22)18-34-35(26)29-23(28(31)37)6-5-13-33-29/h5-13,16,18,24-25H,2-4,14-15,17H2,1H3,(H2,31,37)(H,32,38)/t24?,25-/m0/s1.
What are the key properties of 2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide?
2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide has a molecular weight of 541.61 g/mol, XLogP of 3.57, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-[(2S)-2-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]phenoxy]butoxy]indazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155409466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).