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

C19H18BrF3N6O — CID 67045085

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ccc(C(F)(F)F)cn4)c23)C1
InChIInChI=1S/C19H18BrF3N6O/c20-12-7-26-17-15(16(12)29-5-1-2-11(24)9-29)14(8-27-17)28-18(30)13-4-3-10(6-25-13)19(21,22)23/h3-4,6-8,11H,1-2,5,9,24H2,(H,26,27)(H,28,30)/t11-/m1/s1
InChIKeyHCMQQUXQVVYXFV-LLVKDONJSA-N
MW483.29 g/mol
LogP3.92
Rot. Bonds3

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

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 67045085) has the molecular formula C19H18BrF3N6O and a molecular weight of 483.29 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID67045085
Molecular FormulaC19H18BrF3N6O
Molecular Weight483.29 g/mol
Exact Mass482.07
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ccc(C(F)(F)F)cn4)c23)C1
InChIInChI=1S/C19H18BrF3N6O/c20-12-7-26-17-15(16(12)29-5-1-2-11(24)9-29)14(8-27-17)28-18(30)13-4-3-10(6-25-13)19(21,22)23/h3-4,6-8,11H,1-2,5,9,24H2,(H,26,27)(H,28,30)/t11-/m1/s1
InChIKeyHCMQQUXQVVYXFV-LLVKDONJSA-N
XLogP3.92
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.29
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

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US20240368153, Example 8-2
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Spiro[cyclohexane-1,9'(6'H)-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one, 7',8'-dihydro-2'-[[5-(1-piperazinyl)-2-pyridinyl]amino]-
CID 89798202
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
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CID 137661938
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 67045085) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide is N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)c4ccc(C(F)(F)F)cn4)c23)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is HCMQQUXQVVYXFV-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18BrF3N6O/c20-12-7-26-17-15(16(12)29-5-1-2-11(24)9-29)14(8-27-17)28-18(30)13-4-3-10(6-25-13)19(21,22)23/h3-4,6-8,11H,1-2,5,9,24H2,(H,26,27)(H,28,30)/t11-/m1/s1.
What are the key properties of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 483.29 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 67045085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).