(2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

C25H24BrF2N5O4 — CID 174211828

IUPAC(2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@@H](OC(F)F)CN1C(=O)CN1Cc2cc(Br)ccc2C1=O)c1cc2cnccc2[nH]1
InChIInChI=1S/C25H24BrF2N5O4/c1-13(20-7-14-9-29-5-4-19(14)31-20)30-23(35)21-8-17(37-25(27)28)11-33(21)22(34)12-32-10-15-6-16(26)2-3-18(15)24(32)36/h2-7,9,13,17,21,25,31H,8,10-12H2,1H3,(H,30,35)/t13?,17-,21+/m1/s1
InChIKeyCVYUSWYDMCTAIG-NLWHFCAQSA-N
MW576.40 g/mol
LogP3.37
Rot. Bonds7

About (2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 174211828) has the molecular formula C25H24BrF2N5O4 and a molecular weight of 576.40 g/mol. Its IUPAC name is (2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID174211828
Molecular FormulaC25H24BrF2N5O4
Molecular Weight576.40 g/mol
Exact Mass575.10
IUPAC Name(2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@@H](OC(F)F)CN1C(=O)CN1Cc2cc(Br)ccc2C1=O)c1cc2cnccc2[nH]1
InChIInChI=1S/C25H24BrF2N5O4/c1-13(20-7-14-9-29-5-4-19(14)31-20)30-23(35)21-8-17(37-25(27)28)11-33(21)22(34)12-32-10-15-6-16(26)2-3-18(15)24(32)36/h2-7,9,13,17,21,25,31H,8,10-12H2,1H3,(H,30,35)/t13?,17-,21+/m1/s1
InChIKeyCVYUSWYDMCTAIG-NLWHFCAQSA-N
XLogP3.37
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 174211828) is (2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is CC(NC(=O)[C@@H]1C[C@@H](OC(F)F)CN1C(=O)CN1Cc2cc(Br)ccc2C1=O)c1cc2cnccc2[nH]1.
What is the InChIKey of (2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is CVYUSWYDMCTAIG-NLWHFCAQSA-N. The full InChI is InChI=1S/C25H24BrF2N5O4/c1-13(20-7-14-9-29-5-4-19(14)31-20)30-23(35)21-8-17(37-25(27)28)11-33(21)22(34)12-32-10-15-6-16(26)2-3-18(15)24(32)36/h2-7,9,13,17,21,25,31H,8,10-12H2,1H3,(H,30,35)/t13?,17-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 576.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(6-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-4-(difluoromethoxy)-N-[1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174211828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).