N-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide

C18H22F3N5O2 — CID 177011753

IUPACN-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide
SMILESCCCN(C(=O)NC=O)c1nn(C)c2cc(C3CCNCC3(F)F)c(F)cc12
InChIInChI=1S/C18H22F3N5O2/c1-3-6-26(17(28)23-10-27)16-12-7-14(19)11(8-15(12)25(2)24-16)13-4-5-22-9-18(13,20)21/h7-8,10,13,22H,3-6,9H2,1-2H3,(H,23,27,28)
InChIKeyAKWFZIMJGXYUKV-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.51
Rot. Bonds5

About N-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide

N-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide (PubChem CID 177011753) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is N-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide.

Molecular Properties

Compound NameN-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide
PubChem CID177011753
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC NameN-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide
SMILESCCCN(C(=O)NC=O)c1nn(C)c2cc(C3CCNCC3(F)F)c(F)cc12
InChIInChI=1S/C18H22F3N5O2/c1-3-6-26(17(28)23-10-27)16-12-7-14(19)11(8-15(12)25(2)24-16)13-4-5-22-9-18(13,20)21/h7-8,10,13,22H,3-6,9H2,1-2H3,(H,23,27,28)
InChIKeyAKWFZIMJGXYUKV-UHFFFAOYSA-N
XLogP2.51
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide?
The IUPAC name of N-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide (CID 177011753) is N-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide.
What is the SMILES notation for N-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide?
The canonical SMILES for N-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide is CCCN(C(=O)NC=O)c1nn(C)c2cc(C3CCNCC3(F)F)c(F)cc12.
What is the InChIKey of N-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide?
The InChIKey is AKWFZIMJGXYUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-3-6-26(17(28)23-10-27)16-12-7-14(19)11(8-15(12)25(2)24-16)13-4-5-22-9-18(13,20)21/h7-8,10,13,22H,3-6,9H2,1-2H3,(H,23,27,28).
What are the key properties of N-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide?
N-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide has a molecular weight of 397.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3,3-difluoropiperidin-4-yl)-5-fluoro-1-methylindazol-3-yl]-propylcarbamoyl]formamide is sourced from PubChem (CID 177011753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).