N-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C28H21Cl2F4N9O3 — CID 88565724

IUPACN-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NCc2cccc(OC(F)F)c2)c1NC(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H21Cl2F4N9O3/c1-14-8-16(29)10-19(26(44)36-12-15-4-2-5-18(9-15)46-28(33)34)22(14)37-27(45)21-11-17(13-42-40-24(23(31)32)38-41-42)39-43(21)25-20(30)6-3-7-35-25/h2-11,23,28H,12-13H2,1H3,(H,36,44)(H,37,45)
InChIKeyWDNNMCPUQHMUMT-UHFFFAOYSA-N
MW678.43 g/mol
LogP5.64
Rot. Bonds11

About N-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 88565724) has the molecular formula C28H21Cl2F4N9O3 and a molecular weight of 678.43 g/mol. Its IUPAC name is N-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID88565724
Molecular FormulaC28H21Cl2F4N9O3
Molecular Weight678.43 g/mol
Exact Mass677.11
IUPAC NameN-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NCc2cccc(OC(F)F)c2)c1NC(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H21Cl2F4N9O3/c1-14-8-16(29)10-19(26(44)36-12-15-4-2-5-18(9-15)46-28(33)34)22(14)37-27(45)21-11-17(13-42-40-24(23(31)32)38-41-42)39-43(21)25-20(30)6-3-7-35-25/h2-11,23,28H,12-13H2,1H3,(H,36,44)(H,37,45)
InChIKeyWDNNMCPUQHMUMT-UHFFFAOYSA-N
XLogP5.64
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.43
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 88565724) is N-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NCc2cccc(OC(F)F)c2)c1NC(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is WDNNMCPUQHMUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2F4N9O3/c1-14-8-16(29)10-19(26(44)36-12-15-4-2-5-18(9-15)46-28(33)34)22(14)37-27(45)21-11-17(13-42-40-24(23(31)32)38-41-42)39-43(21)25-20(30)6-3-7-35-25/h2-11,23,28H,12-13H2,1H3,(H,36,44)(H,37,45).
What are the key properties of N-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 678.43 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 88565724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).