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

C16H18BrF2N5O — CID 44514445

IUPACN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4(F)F)c23)C1
InChIInChI=1S/C16H18BrF2N5O/c17-10-5-21-14-12(13(10)24-3-1-2-8(20)7-24)11(6-22-14)23-15(25)9-4-16(9,18)19/h5-6,8-9H,1-4,7,20H2,(H,21,22)(H,23,25)/t8-,9?/m1/s1
InChIKeyVHRVYXUOTPBSNL-VEDVMXKPSA-N
MW414.25 g/mol
LogP2.85
Rot. Bonds3

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

N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 44514445) has the molecular formula C16H18BrF2N5O and a molecular weight of 414.25 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID44514445
Molecular FormulaC16H18BrF2N5O
Molecular Weight414.25 g/mol
Exact Mass413.07
IUPAC NameN-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESN[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4(F)F)c23)C1
InChIInChI=1S/C16H18BrF2N5O/c17-10-5-21-14-12(13(10)24-3-1-2-8(20)7-24)11(6-22-14)23-15(25)9-4-16(9,18)19/h5-6,8-9H,1-4,7,20H2,(H,21,22)(H,23,25)/t8-,9?/m1/s1
InChIKeyVHRVYXUOTPBSNL-VEDVMXKPSA-N
XLogP2.85
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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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]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 44514445) is N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2-difluorocyclopropane-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]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2-difluorocyclopropane-1-carboxamide is N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4(F)F)c23)C1.
What is the InChIKey of N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is VHRVYXUOTPBSNL-VEDVMXKPSA-N. The full InChI is InChI=1S/C16H18BrF2N5O/c17-10-5-21-14-12(13(10)24-3-1-2-8(20)7-24)11(6-22-14)23-15(25)9-4-16(9,18)19/h5-6,8-9H,1-4,7,20H2,(H,21,22)(H,23,25)/t8-,9?/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]-2,2-difluorocyclopropane-1-carboxamide?
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 414.25 g/mol, XLogP of 2.85, 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]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 44514445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).