(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H29FN6O4 — CID 72721472

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCCC=C2F)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C28H29FN6O4/c1-16(36)27-19-13-18(39-15-25-30-9-4-10-31-25)7-8-22(19)34(33-27)14-26(37)35-23-11-17(23)12-24(35)28(38)32-21-6-3-2-5-20(21)29/h4-5,7-10,13,17,21,23-24H,2-3,6,11-12,14-15H2,1H3,(H,32,38)/t17-,21?,23-,24+/m1/s1
InChIKeyMNGQZSDMGPKYMP-OEKUAXERSA-N
MW532.58 g/mol
LogP3.12
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72721472) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72721472
Molecular FormulaC28H29FN6O4
Molecular Weight532.58 g/mol
Exact Mass532.22
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCCC=C2F)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C28H29FN6O4/c1-16(36)27-19-13-18(39-15-25-30-9-4-10-31-25)7-8-22(19)34(33-27)14-26(37)35-23-11-17(23)12-24(35)28(38)32-21-6-3-2-5-20(21)29/h4-5,7-10,13,17,21,23-24H,2-3,6,11-12,14-15H2,1H3,(H,32,38)/t17-,21?,23-,24+/m1/s1
InChIKeyMNGQZSDMGPKYMP-OEKUAXERSA-N
XLogP3.12
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72721472) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-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)NC2CCCC=C2F)c2ccc(OCc3ncccn3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MNGQZSDMGPKYMP-OEKUAXERSA-N. The full InChI is InChI=1S/C28H29FN6O4/c1-16(36)27-19-13-18(39-15-25-30-9-4-10-31-25)7-8-22(19)34(33-27)14-26(37)35-23-11-17(23)12-24(35)28(38)32-21-6-3-2-5-20(21)29/h4-5,7-10,13,17,21,23-24H,2-3,6,11-12,14-15H2,1H3,(H,32,38)/t17-,21?,23-,24+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 532.58 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-(2-fluorocyclohex-2-en-1-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72721472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).