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

C17H19BrF3N5O — CID 44513514

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4(C(F)(F)F)CC4)c23)C1
InChIInChI=1S/C17H19BrF3N5O/c18-10-6-23-14-12(13(10)26-5-1-2-9(22)8-26)11(7-24-14)25-15(27)16(3-4-16)17(19,20)21/h6-7,9H,1-5,8,22H2,(H,23,24)(H,25,27)/t9-/m1/s1
InChIKeyMTFAYOZCJDTATA-SECBINFHSA-N
MW446.27 g/mol
LogP3.53
Rot. Bonds3

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

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 44513514) has the molecular formula C17H19BrF3N5O and a molecular weight of 446.27 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID44513514
Molecular FormulaC17H19BrF3N5O
Molecular Weight446.27 g/mol
Exact Mass445.07
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4(C(F)(F)F)CC4)c23)C1
InChIInChI=1S/C17H19BrF3N5O/c18-10-6-23-14-12(13(10)26-5-1-2-9(22)8-26)11(7-24-14)25-15(27)16(3-4-16)17(19,20)21/h6-7,9H,1-5,8,22H2,(H,23,24)(H,25,27)/t9-/m1/s1
InChIKeyMTFAYOZCJDTATA-SECBINFHSA-N
XLogP3.53
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.27
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide
CID 46917793
(R)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187230
(S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187232
(S)-N-(3-bromo-4-fluorophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 44543079
cis-N-(3-bromophenyl)-2,6-dimethyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 44542471
N-(3-bromophenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 44542475
US11524968, Example 691
CID 138560785
US11524968, Example 699
CID 138561210
US11524968, Example 690
CID 138560898
4-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 57750310
US12297203, Example 73
CID 146343783
US12297203, Example 74
CID 146343904

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]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 44513514) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4(C(F)(F)F)CC4)c23)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is MTFAYOZCJDTATA-SECBINFHSA-N. The full InChI is InChI=1S/C17H19BrF3N5O/c18-10-6-23-14-12(13(10)26-5-1-2-9(22)8-26)11(7-24-14)25-15(27)16(3-4-16)17(19,20)21/h6-7,9H,1-5,8,22H2,(H,23,24)(H,25,27)/t9-/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]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 446.27 g/mol, XLogP of 3.53, 3 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-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 44513514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).