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

C28H30F2N6O4 — CID 72721471

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1S)-2,2-difluorocyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H]2CCCCC2(F)F)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C28H30F2N6O4/c1-16(37)26-19-13-18(40-15-24-31-9-4-10-32-24)6-7-20(19)35(34-26)14-25(38)36-21-11-17(21)12-22(36)27(39)33-23-5-2-3-8-28(23,29)30/h4,6-7,9-10,13,17,21-23H,2-3,5,8,11-12,14-15H2,1H3,(H,33,39)/t17-,21-,22+,23+/m1/s1
InChIKeyQZWHTGZOJKEJQP-DZWOVHDNSA-N
MW552.58 g/mol
LogP3.29
Rot. Bonds8

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1S)-2,2-difluorocyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72721471) has the molecular formula C28H30F2N6O4 and a molecular weight of 552.58 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1S)-2,2-difluorocyclohexyl]-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-[(1S)-2,2-difluorocyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72721471
Molecular FormulaC28H30F2N6O4
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1S)-2,2-difluorocyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N[C@H]2CCCCC2(F)F)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C28H30F2N6O4/c1-16(37)26-19-13-18(40-15-24-31-9-4-10-32-24)6-7-20(19)35(34-26)14-25(38)36-21-11-17(21)12-22(36)27(39)33-23-5-2-3-8-28(23,29)30/h4,6-7,9-10,13,17,21-23H,2-3,5,8,11-12,14-15H2,1H3,(H,33,39)/t17-,21-,22+,23+/m1/s1
InChIKeyQZWHTGZOJKEJQP-DZWOVHDNSA-N
XLogP3.29
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 53.29
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-[(1S)-2,2-difluorocyclohexyl]-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-[(1S)-2,2-difluorocyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72721471) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1S)-2,2-difluorocyclohexyl]-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-[(1S)-2,2-difluorocyclohexyl]-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-[(1S)-2,2-difluorocyclohexyl]-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)N[C@H]2CCCCC2(F)F)c2ccc(OCc3ncccn3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1S)-2,2-difluorocyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QZWHTGZOJKEJQP-DZWOVHDNSA-N. The full InChI is InChI=1S/C28H30F2N6O4/c1-16(37)26-19-13-18(40-15-24-31-9-4-10-32-24)6-7-20(19)35(34-26)14-25(38)36-21-11-17(21)12-22(36)27(39)33-23-5-2-3-8-28(23,29)30/h4,6-7,9-10,13,17,21-23H,2-3,5,8,11-12,14-15H2,1H3,(H,33,39)/t17-,21-,22+,23+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1S)-2,2-difluorocyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[(1S)-2,2-difluorocyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 3.29, 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-[(1S)-2,2-difluorocyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72721471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).