[4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C29H29ClF2N6O2 — CID 139296416

IUPAC[4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(C)(C)O)cc1Cl)CC2
InChIInChI=1S/C29H29ClF2N6O2/c1-15-6-5-7-16(2)25(15)38-26(18-11-22(32)24(12-21(18)31)35-28(33)39)19-14-37(9-8-23(19)36-38)27-20(30)10-17(13-34-27)29(3,4)40/h5-7,10-13,40H,8-9,14H2,1-4H3,(H3,33,35,39)
InChIKeyBEGRYNYJVGGUEY-UHFFFAOYSA-N
MW567.04 g/mol
LogP5.76
Rot. Bonds5

About [4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296416) has the molecular formula C29H29ClF2N6O2 and a molecular weight of 567.04 g/mol. Its IUPAC name is [4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296416
Molecular FormulaC29H29ClF2N6O2
Molecular Weight567.04 g/mol
Exact Mass566.20
IUPAC Name[4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(C)(C)O)cc1Cl)CC2
InChIInChI=1S/C29H29ClF2N6O2/c1-15-6-5-7-16(2)25(15)38-26(18-11-22(32)24(12-21(18)31)35-28(33)39)19-14-37(9-8-23(19)36-38)27-20(30)10-17(13-34-27)29(3,4)40/h5-7,10-13,40H,8-9,14H2,1-4H3,(H3,33,35,39)
InChIKeyBEGRYNYJVGGUEY-UHFFFAOYSA-N
XLogP5.76
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.04
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296416) is [4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(C)(C)O)cc1Cl)CC2.
What is the InChIKey of [4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is BEGRYNYJVGGUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N6O2/c1-15-6-5-7-16(2)25(15)38-26(18-11-22(32)24(12-21(18)31)35-28(33)39)19-14-37(9-8-23(19)36-38)27-20(30)10-17(13-34-27)29(3,4)40/h5-7,10-13,40H,8-9,14H2,1-4H3,(H3,33,35,39).
What are the key properties of [4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 567.04 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-chloro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).