N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide

C22H22FN7O3S — CID 177323414

IUPACN-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
SMILESCc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)NCc2c(F)ccc3ncncc23)n1C
InChIInChI=1S/C22H22FN7O3S/c1-13-21(34(32,33)30-6-5-18-14(11-30)8-27-28-18)7-20(29(13)2)22(31)25-10-15-16-9-24-12-26-19(16)4-3-17(15)23/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,25,31)(H,27,28)
InChIKeyRSSHCJCNYJOQCI-UHFFFAOYSA-N
MW483.53 g/mol
LogP1.82
Rot. Bonds5

About N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide

N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide (PubChem CID 177323414) has the molecular formula C22H22FN7O3S and a molecular weight of 483.53 g/mol. Its IUPAC name is N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
PubChem CID177323414
Molecular FormulaC22H22FN7O3S
Molecular Weight483.53 g/mol
Exact Mass483.15
IUPAC NameN-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
SMILESCc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)NCc2c(F)ccc3ncncc23)n1C
InChIInChI=1S/C22H22FN7O3S/c1-13-21(34(32,33)30-6-5-18-14(11-30)8-27-28-18)7-20(29(13)2)22(31)25-10-15-16-9-24-12-26-19(16)4-3-17(15)23/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,25,31)(H,27,28)
InChIKeyRSSHCJCNYJOQCI-UHFFFAOYSA-N
XLogP1.82
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide?
The IUPAC name of N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide (CID 177323414) is N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide is Cc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)NCc2c(F)ccc3ncncc23)n1C.
What is the InChIKey of N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide?
The InChIKey is RSSHCJCNYJOQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3S/c1-13-21(34(32,33)30-6-5-18-14(11-30)8-27-28-18)7-20(29(13)2)22(31)25-10-15-16-9-24-12-26-19(16)4-3-17(15)23/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,25,31)(H,27,28).
What are the key properties of N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide?
N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide has a molecular weight of 483.53 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide is sourced from PubChem (CID 177323414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).