N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide

C31H31F4N7O4 — CID 167024177

IUPACN-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N(N)/C=C\N)C(F)(F)F)C2CC2)cc2cn(C)nc12
InChIInChI=1S/C31H31F4N7O4/c1-41-14-19-11-18(12-23(45-2)25(19)40-41)28(43)38-15-29(44,20-5-6-20)24-13-22-27(26(39-24)17-3-7-21(32)8-4-17)46-16-30(22,31(33,34)35)42(37)10-9-36/h3-4,7-14,20,44H,5-6,15-16,36-37H2,1-2H3,(H,38,43)/b10-9-/t29-,30+/m1/s1
InChIKeyVJPYEJZJMQPCCP-LJIVWJGMSA-N
MW641.63 g/mol
LogP3.57
Rot. Bonds9

About N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide

N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide (PubChem CID 167024177) has the molecular formula C31H31F4N7O4 and a molecular weight of 641.63 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide
PubChem CID167024177
Molecular FormulaC31H31F4N7O4
Molecular Weight641.63 g/mol
Exact Mass641.24
IUPAC NameN-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N(N)/C=C\N)C(F)(F)F)C2CC2)cc2cn(C)nc12
InChIInChI=1S/C31H31F4N7O4/c1-41-14-19-11-18(12-23(45-2)25(19)40-41)28(43)38-15-29(44,20-5-6-20)24-13-22-27(26(39-24)17-3-7-21(32)8-4-17)46-16-30(22,31(33,34)35)42(37)10-9-36/h3-4,7-14,20,44H,5-6,15-16,36-37H2,1-2H3,(H,38,43)/b10-9-/t29-,30+/m1/s1
InChIKeyVJPYEJZJMQPCCP-LJIVWJGMSA-N
XLogP3.57
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.63
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide (CID 167024177) is N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N(N)/C=C\N)C(F)(F)F)C2CC2)cc2cn(C)nc12.
What is the InChIKey of N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide?
The InChIKey is VJPYEJZJMQPCCP-LJIVWJGMSA-N. The full InChI is InChI=1S/C31H31F4N7O4/c1-41-14-19-11-18(12-23(45-2)25(19)40-41)28(43)38-15-29(44,20-5-6-20)24-13-22-27(26(39-24)17-3-7-21(32)8-4-17)46-16-30(22,31(33,34)35)42(37)10-9-36/h3-4,7-14,20,44H,5-6,15-16,36-37H2,1-2H3,(H,38,43)/b10-9-/t29-,30+/m1/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide?
N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide has a molecular weight of 641.63 g/mol, XLogP of 3.57, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3R)-3-[amino-[(Z)-2-aminoethenyl]amino]-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-7-methoxy-2-methylindazole-5-carboxamide is sourced from PubChem (CID 167024177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).