5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

C24H26FN5O3 — CID 157396795

IUPAC5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn([C@@H]3CCOC[C@H]3F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C24H26FN5O3/c1-14-4-2-3-5-17(14)24(32)28-12-15-6-8-16(9-7-15)21-20(23(27)31)22(26)30(29-21)19-10-11-33-13-18(19)25/h2-9,18-19H,10-13,26H2,1H3,(H2,27,31)(H,28,32)/t18-,19-/m1/s1
InChIKeyBHAMQFRCWDEEOW-RTBURBONSA-N
MW451.50 g/mol
LogP2.77
Rot. Bonds6

About 5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 157396795) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
PubChem CID157396795
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn([C@@H]3CCOC[C@H]3F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C24H26FN5O3/c1-14-4-2-3-5-17(14)24(32)28-12-15-6-8-16(9-7-15)21-20(23(27)31)22(26)30(29-21)19-10-11-33-13-18(19)25/h2-9,18-19H,10-13,26H2,1H3,(H2,27,31)(H,28,32)/t18-,19-/m1/s1
InChIKeyBHAMQFRCWDEEOW-RTBURBONSA-N
XLogP2.77
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 157396795) is 5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is Cc1ccccc1C(=O)NCc1ccc(-c2nn([C@@H]3CCOC[C@H]3F)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is BHAMQFRCWDEEOW-RTBURBONSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-14-4-2-3-5-17(14)24(32)28-12-15-6-8-16(9-7-15)21-20(23(27)31)22(26)30(29-21)19-10-11-33-13-18(19)25/h2-9,18-19H,10-13,26H2,1H3,(H2,27,31)(H,28,32)/t18-,19-/m1/s1.
What are the key properties of 5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3S,4R)-3-fluorooxan-4-yl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 157396795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).