(1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C27H26Cl2FN5O4 — CID 131704375

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC[C@H]2CC2(Cl)Cl)c2ccc(OCc3ncccc3F)cc12
InChIInChI=1S/C27H26Cl2FN5O4/c1-14(36)25-18-9-17(39-13-20-19(30)3-2-6-31-20)4-5-21(18)34(33-25)12-24(37)35-22-7-15(22)8-23(35)26(38)32-11-16-10-27(16,28)29/h2-6,9,15-16,22-23H,7-8,10-13H2,1H3,(H,32,38)/t15-,16-,22-,23+/m1/s1
InChIKeyXQRXZPNWRQPBLE-XJRMGRDKSA-N
MW574.44 g/mol
LogP3.65
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 131704375) has the molecular formula C27H26Cl2FN5O4 and a molecular weight of 574.44 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID131704375
Molecular FormulaC27H26Cl2FN5O4
Molecular Weight574.44 g/mol
Exact Mass573.13
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC[C@H]2CC2(Cl)Cl)c2ccc(OCc3ncccc3F)cc12
InChIInChI=1S/C27H26Cl2FN5O4/c1-14(36)25-18-9-17(39-13-20-19(30)3-2-6-31-20)4-5-21(18)34(33-25)12-24(37)35-22-7-15(22)8-23(35)26(38)32-11-16-10-27(16,28)29/h2-6,9,15-16,22-23H,7-8,10-13H2,1H3,(H,32,38)/t15-,16-,22-,23+/m1/s1
InChIKeyXQRXZPNWRQPBLE-XJRMGRDKSA-N
XLogP3.65
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 131704375) is (1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC[C@H]2CC2(Cl)Cl)c2ccc(OCc3ncccc3F)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is XQRXZPNWRQPBLE-XJRMGRDKSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O4/c1-14(36)25-18-9-17(39-13-20-19(30)3-2-6-31-20)4-5-21(18)34(33-25)12-24(37)35-22-7-15(22)8-23(35)26(38)32-11-16-10-27(16,28)29/h2-6,9,15-16,22-23H,7-8,10-13H2,1H3,(H,32,38)/t15-,16-,22-,23+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 574.44 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-[(3-fluoro-2-pyridinyl)methoxy]indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 131704375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).