1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C27H29ClF2N8O2 — CID 71041447

IUPAC1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2cncc(Cl)c2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H29ClF2N8O2/c1-16-25(18-10-32-36(2)13-18)35-38(20-9-19(28)11-31-12-20)26(16)34-27(39)33-24-15-37(6-7-40-3)14-21(24)17-4-5-22(29)23(30)8-17/h4-5,8-13,21,24H,6-7,14-15H2,1-3H3,(H2,33,34,39)/t21-,24+/m0/s1
InChIKeyTTWLIFQDVPWHEK-XUZZJYLKSA-N
MW571.03 g/mol
LogP4.14
Rot. Bonds8

About 1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041447) has the molecular formula C27H29ClF2N8O2 and a molecular weight of 571.03 g/mol. Its IUPAC name is 1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71041447
Molecular FormulaC27H29ClF2N8O2
Molecular Weight571.03 g/mol
Exact Mass570.21
IUPAC Name1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2cncc(Cl)c2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C27H29ClF2N8O2/c1-16-25(18-10-32-36(2)13-18)35-38(20-9-19(28)11-31-12-20)26(16)34-27(39)33-24-15-37(6-7-40-3)14-21(24)17-4-5-22(29)23(30)8-17/h4-5,8-13,21,24H,6-7,14-15H2,1-3H3,(H2,33,34,39)/t21-,24+/m0/s1
InChIKeyTTWLIFQDVPWHEK-XUZZJYLKSA-N
XLogP4.14
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.03
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041447) is 1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2cncc(Cl)c2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is TTWLIFQDVPWHEK-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H29ClF2N8O2/c1-16-25(18-10-32-36(2)13-18)35-38(20-9-19(28)11-31-12-20)26(16)34-27(39)33-24-15-37(6-7-40-3)14-21(24)17-4-5-22(29)23(30)8-17/h4-5,8-13,21,24H,6-7,14-15H2,1-3H3,(H2,33,34,39)/t21-,24+/m0/s1.
What are the key properties of 1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 571.03 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-3-pyridinyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).