3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide

C26H22ClN9O — CID 11720429

IUPAC3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide
SMILESNc1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)ccc12
InChIInChI=1S/C26H22ClN9O/c27-22-21(14-6-8-16-18(11-14)33-35-23(16)28)31-25(32-22)20(10-13-4-2-1-3-5-13)30-26(37)15-7-9-17-19(12-15)34-36-24(17)29/h1-9,11-12,20H,10H2,(H,30,37)(H,31,32)(H3,28,33,35)(H3,29,34,36)/t20-/m0/s1
InChIKeyQEDSKDDUNJZZHC-FQEVSTJZSA-N
MW511.98 g/mol
LogP4.36
Rot. Bonds6

About 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide

3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide (PubChem CID 11720429) has the molecular formula C26H22ClN9O and a molecular weight of 511.98 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide
PubChem CID11720429
Molecular FormulaC26H22ClN9O
Molecular Weight511.98 g/mol
Exact Mass511.16
IUPAC Name3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide
SMILESNc1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)ccc12
InChIInChI=1S/C26H22ClN9O/c27-22-21(14-6-8-16-18(11-14)33-35-23(16)28)31-25(32-22)20(10-13-4-2-1-3-5-13)30-26(37)15-7-9-17-19(12-15)34-36-24(17)29/h1-9,11-12,20H,10H2,(H,30,37)(H,31,32)(H3,28,33,35)(H3,29,34,36)/t20-/m0/s1
InChIKeyQEDSKDDUNJZZHC-FQEVSTJZSA-N
XLogP4.36
TPSA167.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 54.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide (CID 11720429) is 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide is Nc1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)ccc12.
What is the InChIKey of 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide?
The InChIKey is QEDSKDDUNJZZHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22ClN9O/c27-22-21(14-6-8-16-18(11-14)33-35-23(16)28)31-25(32-22)20(10-13-4-2-1-3-5-13)30-26(37)15-7-9-17-19(12-15)34-36-24(17)29/h1-9,11-12,20H,10H2,(H,30,37)(H,31,32)(H3,28,33,35)(H3,29,34,36)/t20-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide?
3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide has a molecular weight of 511.98 g/mol, XLogP of 4.36, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 11720429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).