1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide

C25H25Cl2N7O4 — CID 72709468

IUPAC1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC[C@H]2CC2(Cl)Cl)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C25H25Cl2N7O4/c26-25(27)9-14(25)10-31-24(37)19-7-13-6-18(13)34(19)21(35)11-33-17-3-2-15(8-16(17)22(32-33)23(28)36)38-12-20-29-4-1-5-30-20/h1-5,8,13-14,18-19H,6-7,9-12H2,(H2,28,36)(H,31,37)/t13-,14-,18-,19+/m1/s1
InChIKeyYBOXPZIMRIMCNT-OHHBCXFOSA-N
MW558.43 g/mol
LogP1.80
Rot. Bonds9

About 1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide (PubChem CID 72709468) has the molecular formula C25H25Cl2N7O4 and a molecular weight of 558.43 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide
PubChem CID72709468
Molecular FormulaC25H25Cl2N7O4
Molecular Weight558.43 g/mol
Exact Mass557.13
IUPAC Name1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC[C@H]2CC2(Cl)Cl)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C25H25Cl2N7O4/c26-25(27)9-14(25)10-31-24(37)19-7-13-6-18(13)34(19)21(35)11-33-17-3-2-15(8-16(17)22(32-33)23(28)36)38-12-20-29-4-1-5-30-20/h1-5,8,13-14,18-19H,6-7,9-12H2,(H2,28,36)(H,31,37)/t13-,14-,18-,19+/m1/s1
InChIKeyYBOXPZIMRIMCNT-OHHBCXFOSA-N
XLogP1.80
TPSA145.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide (CID 72709468) is 1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC[C@H]2CC2(Cl)Cl)c2ccc(OCc3ncccn3)cc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide?
The InChIKey is YBOXPZIMRIMCNT-OHHBCXFOSA-N. The full InChI is InChI=1S/C25H25Cl2N7O4/c26-25(27)9-14(25)10-31-24(37)19-7-13-6-18(13)34(19)21(35)11-33-17-3-2-15(8-16(17)22(32-33)23(28)36)38-12-20-29-4-1-5-30-20/h1-5,8,13-14,18-19H,6-7,9-12H2,(H2,28,36)(H,31,37)/t13-,14-,18-,19+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide has a molecular weight of 558.43 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[[(1R)-2,2-dichlorocyclopropyl]methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethoxy)indazole-3-carboxamide is sourced from PubChem (CID 72709468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).