N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide

C18H22F3N5O — CID 58195469

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide
SMILESN[C@@H]1CCCN(c2c(C(F)(F)F)cnc3[nH]cc(NC(=O)CC4CC4)c23)C1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)12-7-23-17-15(16(12)26-5-1-2-11(22)9-26)13(8-24-17)25-14(27)6-10-3-4-10/h7-8,10-11H,1-6,9,22H2,(H,23,24)(H,25,27)/t11-/m1/s1
InChIKeyQJKGMJWPQBBBPS-LLVKDONJSA-N
MW381.40 g/mol
LogP3.25
Rot. Bonds4

About N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide (PubChem CID 58195469) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide
PubChem CID58195469
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide
SMILESN[C@@H]1CCCN(c2c(C(F)(F)F)cnc3[nH]cc(NC(=O)CC4CC4)c23)C1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)12-7-23-17-15(16(12)26-5-1-2-11(22)9-26)13(8-24-17)25-14(27)6-10-3-4-10/h7-8,10-11H,1-6,9,22H2,(H,23,24)(H,25,27)/t11-/m1/s1
InChIKeyQJKGMJWPQBBBPS-LLVKDONJSA-N
XLogP3.25
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide (CID 58195469) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide is N[C@@H]1CCCN(c2c(C(F)(F)F)cnc3[nH]cc(NC(=O)CC4CC4)c23)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide?
The InChIKey is QJKGMJWPQBBBPS-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22F3N5O/c19-18(20,21)12-7-23-17-15(16(12)26-5-1-2-11(22)9-26)13(8-24-17)25-14(27)6-10-3-4-10/h7-8,10-11H,1-6,9,22H2,(H,23,24)(H,25,27)/t11-/m1/s1.
What are the key properties of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide has a molecular weight of 381.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-cyclopropylacetamide is sourced from PubChem (CID 58195469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).