N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C28H21Cl2FN10O — CID 66939060

IUPACN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)C=Cc4cc(Cl)cc(F)c4-n4cnnn4)[nH]c3Cl)ccc12
InChIInChI=1S/C28H21Cl2FN10O/c29-18-11-17(25(20(31)13-18)41-14-33-39-40-41)7-9-23(42)34-22(10-15-4-2-1-3-5-15)28-35-24(26(30)36-28)16-6-8-19-21(12-16)37-38-27(19)32/h1-9,11-14,22H,10H2,(H,34,42)(H,35,36)(H3,32,37,38)/t22-/m0/s1
InChIKeyRBOGNSLIEFQTSM-QFIPXVFZSA-N
MW603.45 g/mol
LogP5.07
Rot. Bonds8

About N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 66939060) has the molecular formula C28H21Cl2FN10O and a molecular weight of 603.45 g/mol. Its IUPAC name is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID66939060
Molecular FormulaC28H21Cl2FN10O
Molecular Weight603.45 g/mol
Exact Mass602.13
IUPAC NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)C=Cc4cc(Cl)cc(F)c4-n4cnnn4)[nH]c3Cl)ccc12
InChIInChI=1S/C28H21Cl2FN10O/c29-18-11-17(25(20(31)13-18)41-14-33-39-40-41)7-9-23(42)34-22(10-15-4-2-1-3-5-15)28-35-24(26(30)36-28)16-6-8-19-21(12-16)37-38-27(19)32/h1-9,11-14,22H,10H2,(H,34,42)(H,35,36)(H3,32,37,38)/t22-/m0/s1
InChIKeyRBOGNSLIEFQTSM-QFIPXVFZSA-N
XLogP5.07
TPSA156.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.45
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 66939060) is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)C=Cc4cc(Cl)cc(F)c4-n4cnnn4)[nH]c3Cl)ccc12.
What is the InChIKey of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is RBOGNSLIEFQTSM-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H21Cl2FN10O/c29-18-11-17(25(20(31)13-18)41-14-33-39-40-41)7-9-23(42)34-22(10-15-4-2-1-3-5-15)28-35-24(26(30)36-28)16-6-8-19-21(12-16)37-38-27(19)32/h1-9,11-14,22H,10H2,(H,34,42)(H,35,36)(H3,32,37,38)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 603.45 g/mol, XLogP of 5.07, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-3-fluoro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 66939060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).