N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide

C25H28FN9O3 — CID 139301849

IUPACN-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(N3CCCC3)nc2)cc1C(=O)NCc1c(-n2cnnn2)ccc(OC)c1F
InChIInChI=1S/C25H28FN9O3/c1-37-15-20-19(14-34(30-20)13-17-5-8-23(27-11-17)33-9-3-4-10-33)25(36)28-12-18-21(35-16-29-31-32-35)6-7-22(38-2)24(18)26/h5-8,11,14,16H,3-4,9-10,12-13,15H2,1-2H3,(H,28,36)
InChIKeyDGIRMJAUTLUPMU-UHFFFAOYSA-N
MW521.56 g/mol
LogP2.13
Rot. Bonds10

About N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide

N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide (PubChem CID 139301849) has the molecular formula C25H28FN9O3 and a molecular weight of 521.56 g/mol. Its IUPAC name is N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
PubChem CID139301849
Molecular FormulaC25H28FN9O3
Molecular Weight521.56 g/mol
Exact Mass521.23
IUPAC NameN-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(N3CCCC3)nc2)cc1C(=O)NCc1c(-n2cnnn2)ccc(OC)c1F
InChIInChI=1S/C25H28FN9O3/c1-37-15-20-19(14-34(30-20)13-17-5-8-23(27-11-17)33-9-3-4-10-33)25(36)28-12-18-21(35-16-29-31-32-35)6-7-22(38-2)24(18)26/h5-8,11,14,16H,3-4,9-10,12-13,15H2,1-2H3,(H,28,36)
InChIKeyDGIRMJAUTLUPMU-UHFFFAOYSA-N
XLogP2.13
TPSA125.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide (CID 139301849) is N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(N3CCCC3)nc2)cc1C(=O)NCc1c(-n2cnnn2)ccc(OC)c1F.
What is the InChIKey of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The InChIKey is DGIRMJAUTLUPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN9O3/c1-37-15-20-19(14-34(30-20)13-17-5-8-23(27-11-17)33-9-3-4-10-33)25(36)28-12-18-21(35-16-29-31-32-35)6-7-22(38-2)24(18)26/h5-8,11,14,16H,3-4,9-10,12-13,15H2,1-2H3,(H,28,36).
What are the key properties of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide has a molecular weight of 521.56 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 139301849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).