(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide

C23H20F5N5O3 — CID 142504087

IUPAC(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(OC(F)F)cc2)CC(F)(F)C1
InChIInChI=1S/C23H20F5N5O3/c24-13-7-17(19(34)31-18-6-5-15-16(30-18)8-29-32-15)33(9-13)20(35)22(10-23(27,28)11-22)12-1-3-14(4-2-12)36-21(25)26/h1-6,8,13,17,21H,7,9-11H2,(H,29,32)(H,30,31,34)/t13-,17-/m1/s1
InChIKeyYIMCZJWNXRQYKC-CXAGYDPISA-N
MW509.44 g/mol
LogP3.80
Rot. Bonds6

About (2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide

(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (PubChem CID 142504087) has the molecular formula C23H20F5N5O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is (2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
PubChem CID142504087
Molecular FormulaC23H20F5N5O3
Molecular Weight509.44 g/mol
Exact Mass509.15
IUPAC Name(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(OC(F)F)cc2)CC(F)(F)C1
InChIInChI=1S/C23H20F5N5O3/c24-13-7-17(19(34)31-18-6-5-15-16(30-18)8-29-32-15)33(9-13)20(35)22(10-23(27,28)11-22)12-1-3-14(4-2-12)36-21(25)26/h1-6,8,13,17,21H,7,9-11H2,(H,29,32)(H,30,31,34)/t13-,17-/m1/s1
InChIKeyYIMCZJWNXRQYKC-CXAGYDPISA-N
XLogP3.80
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (CID 142504087) is (2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(OC(F)F)cc2)CC(F)(F)C1.
What is the InChIKey of (2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is YIMCZJWNXRQYKC-CXAGYDPISA-N. The full InChI is InChI=1S/C23H20F5N5O3/c24-13-7-17(19(34)31-18-6-5-15-16(30-18)8-29-32-15)33(9-13)20(35)22(10-23(27,28)11-22)12-1-3-14(4-2-12)36-21(25)26/h1-6,8,13,17,21H,7,9-11H2,(H,29,32)(H,30,31,34)/t13-,17-/m1/s1.
What are the key properties of (2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide?
(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 509.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 142504087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).