N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide

C30H31F2N7O2 — CID 174550211

IUPACN-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide
SMILESCC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1N(C)C(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H31F2N7O2/c1-18(19-11-13-22(31)14-12-19)33-29-25(39(3)27(40)17-38(2)30(41)21-7-5-4-6-8-21)15-23(32)28(35-29)34-26-16-24(36-37-26)20-9-10-20/h4-8,11-16,18,20H,9-10,17H2,1-3H3,(H3,33,34,35,36,37)
InChIKeyJIUOOEKQYDZQSK-UHFFFAOYSA-N
MW559.62 g/mol
LogP5.61
Rot. Bonds10

About N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide

N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide (PubChem CID 174550211) has the molecular formula C30H31F2N7O2 and a molecular weight of 559.62 g/mol. Its IUPAC name is N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide
PubChem CID174550211
Molecular FormulaC30H31F2N7O2
Molecular Weight559.62 g/mol
Exact Mass559.25
IUPAC NameN-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide
SMILESCC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1N(C)C(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H31F2N7O2/c1-18(19-11-13-22(31)14-12-19)33-29-25(39(3)27(40)17-38(2)30(41)21-7-5-4-6-8-21)15-23(32)28(35-29)34-26-16-24(36-37-26)20-9-10-20/h4-8,11-16,18,20H,9-10,17H2,1-3H3,(H3,33,34,35,36,37)
InChIKeyJIUOOEKQYDZQSK-UHFFFAOYSA-N
XLogP5.61
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide (CID 174550211) is N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide is CC(Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1N(C)C(=O)CN(C)C(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide?
The InChIKey is JIUOOEKQYDZQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O2/c1-18(19-11-13-22(31)14-12-19)33-29-25(39(3)27(40)17-38(2)30(41)21-7-5-4-6-8-21)15-23(32)28(35-29)34-26-16-24(36-37-26)20-9-10-20/h4-8,11-16,18,20H,9-10,17H2,1-3H3,(H3,33,34,35,36,37).
What are the key properties of N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide?
N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide has a molecular weight of 559.62 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]-methylamino]-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 174550211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).