4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

C11H15ClFN3O — CID 68515913

IUPAC4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)N[C@@H]2CCNC[C@H]2F)cc1Cl
InChIInChI=1S/C11H15ClFN3O/c1-6-7(12)4-10(15-6)11(17)16-9-2-3-14-5-8(9)13/h4,8-9,14-15H,2-3,5H2,1H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyGZDVXHBWAQUGAW-RKDXNWHRSA-N
MW259.71 g/mol
LogP1.41
Rot. Bonds2

About 4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 68515913) has the molecular formula C11H15ClFN3O and a molecular weight of 259.71 g/mol. Its IUPAC name is 4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID68515913
Molecular FormulaC11H15ClFN3O
Molecular Weight259.71 g/mol
Exact Mass259.09
IUPAC Name4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)N[C@@H]2CCNC[C@H]2F)cc1Cl
InChIInChI=1S/C11H15ClFN3O/c1-6-7(12)4-10(15-6)11(17)16-9-2-3-14-5-8(9)13/h4,8-9,14-15H,2-3,5H2,1H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyGZDVXHBWAQUGAW-RKDXNWHRSA-N
XLogP1.41
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (CID 68515913) is 4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)N[C@@H]2CCNC[C@H]2F)cc1Cl.
What is the InChIKey of 4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is GZDVXHBWAQUGAW-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H15ClFN3O/c1-6-7(12)4-10(15-6)11(17)16-9-2-3-14-5-8(9)13/h4,8-9,14-15H,2-3,5H2,1H3,(H,16,17)/t8-,9-/m1/s1.
What are the key properties of 4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 259.71 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 68515913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).