N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C21H22FN7O2 — CID 170507344

IUPACN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCN(Cc1nc2ccc(F)cc2[nH]1)C(=O)C1(O)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H22FN7O2/c1-28(11-17-26-15-3-2-13(22)10-16(15)27-17)20(30)21(31)5-8-29(9-6-21)19-14-4-7-23-18(14)24-12-25-19/h2-4,7,10,12,31H,5-6,8-9,11H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyVVDHABIUHRZVRX-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.96
Rot. Bonds4

About N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 170507344) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID170507344
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC NameN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCN(Cc1nc2ccc(F)cc2[nH]1)C(=O)C1(O)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H22FN7O2/c1-28(11-17-26-15-3-2-13(22)10-16(15)27-17)20(30)21(31)5-8-29(9-6-21)19-14-4-7-23-18(14)24-12-25-19/h2-4,7,10,12,31H,5-6,8-9,11H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyVVDHABIUHRZVRX-UHFFFAOYSA-N
XLogP1.96
TPSA114.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[(4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141814
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
3-(4-fluorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 167793802
3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea
CID 122572700
4-(1H-benzimidazol-2-yl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 24988321
1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
CID 125446054
3-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]butanamide
CID 119885395
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
CID 137094516
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 56874874
2-(2-ethylimidazol-1-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylacetamide
CID 91829331
1-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 119885393
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 170507344) is N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)C1(O)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is VVDHABIUHRZVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-28(11-17-26-15-3-2-13(22)10-16(15)27-17)20(30)21(31)5-8-29(9-6-21)19-14-4-7-23-18(14)24-12-25-19/h2-4,7,10,12,31H,5-6,8-9,11H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 170507344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).