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

C29H29ClF2N6O2 — CID 139296407

IUPAC[4-[5-(3-chloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncccc1Cl)CC2
InChIInChI=1S/C29H29ClF2N6O2/c1-16(2)15-40-25-8-4-6-17(3)26(25)38-27(18-12-22(32)24(13-21(18)31)35-29(33)39)19-14-37(11-9-23(19)36-38)28-20(30)7-5-10-34-28/h4-8,10,12-13,16H,9,11,14-15H2,1-3H3,(H3,33,35,39)
InChIKeyNTROPXBBFAETQX-UHFFFAOYSA-N
MW567.04 g/mol
LogP6.26
Rot. Bonds7

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

[4-[5-(3-chloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296407) has the molecular formula C29H29ClF2N6O2 and a molecular weight of 567.04 g/mol. Its IUPAC name is [4-[5-(3-chloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[5-(3-chloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296407
Molecular FormulaC29H29ClF2N6O2
Molecular Weight567.04 g/mol
Exact Mass566.20
IUPAC Name[4-[5-(3-chloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncccc1Cl)CC2
InChIInChI=1S/C29H29ClF2N6O2/c1-16(2)15-40-25-8-4-6-17(3)26(25)38-27(18-12-22(32)24(13-21(18)31)35-29(33)39)19-14-37(11-9-23(19)36-38)28-20(30)7-5-10-34-28/h4-8,10,12-13,16H,9,11,14-15H2,1-3H3,(H3,33,35,39)
InChIKeyNTROPXBBFAETQX-UHFFFAOYSA-N
XLogP6.26
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.04
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[5-(3-chloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-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-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[5-(3-chloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296407) is [4-[5-(3-chloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-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-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[5-(3-chloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncccc1Cl)CC2.
What is the InChIKey of [4-[5-(3-chloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is NTROPXBBFAETQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N6O2/c1-16(2)15-40-25-8-4-6-17(3)26(25)38-27(18-12-22(32)24(13-21(18)31)35-29(33)39)19-14-37(11-9-23(19)36-38)28-20(30)7-5-10-34-28/h4-8,10,12-13,16H,9,11,14-15H2,1-3H3,(H3,33,35,39).
What are the key properties of [4-[5-(3-chloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[5-(3-chloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-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 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3-chloro-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).