1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C25H24F3N7O — CID 121416515

IUPAC1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CN(CC(F)(F)F)C[C@@H]4c4ccccc4)ncc32)ccn1
InChIInChI=1S/C25H24F3N7O/c1-16-9-19(7-8-29-16)35-22-12-30-23(10-18(22)11-31-35)33-24(36)32-21-14-34(15-25(26,27)28)13-20(21)17-5-3-2-4-6-17/h2-12,20-21H,13-15H2,1H3,(H2,30,32,33,36)/t20-,21+/m1/s1
InChIKeyYHOQESYUEWTYQS-RTWAWAEBSA-N
MW495.51 g/mol
LogP4.28
Rot. Bonds5

About 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 121416515) has the molecular formula C25H24F3N7O and a molecular weight of 495.51 g/mol. Its IUPAC name is 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID121416515
Molecular FormulaC25H24F3N7O
Molecular Weight495.51 g/mol
Exact Mass495.20
IUPAC Name1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CN(CC(F)(F)F)C[C@@H]4c4ccccc4)ncc32)ccn1
InChIInChI=1S/C25H24F3N7O/c1-16-9-19(7-8-29-16)35-22-12-30-23(10-18(22)11-31-35)33-24(36)32-21-14-34(15-25(26,27)28)13-20(21)17-5-3-2-4-6-17/h2-12,20-21H,13-15H2,1H3,(H2,30,32,33,36)/t20-,21+/m1/s1
InChIKeyYHOQESYUEWTYQS-RTWAWAEBSA-N
XLogP4.28
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 121416515) is 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)N[C@H]4CN(CC(F)(F)F)C[C@@H]4c4ccccc4)ncc32)ccn1.
What is the InChIKey of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is YHOQESYUEWTYQS-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H24F3N7O/c1-16-9-19(7-8-29-16)35-22-12-30-23(10-18(22)11-31-35)33-24(36)32-21-14-34(15-25(26,27)28)13-20(21)17-5-3-2-4-6-17/h2-12,20-21H,13-15H2,1H3,(H2,30,32,33,36)/t20-,21+/m1/s1.
What are the key properties of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 495.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 121416515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).