N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide

C25H34N6O3 — CID 21034103

IUPACN-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(CC3CCCCC3)C2)ccc1NC(=O)Nc1cnc(C)cn1
InChIInChI=1S/C25H34N6O3/c1-17-13-27-23(14-26-17)30-25(33)29-21-9-8-19(12-22(21)34-2)24(32)28-20-10-11-31(16-20)15-18-6-4-3-5-7-18/h8-9,12-14,18,20H,3-7,10-11,15-16H2,1-2H3,(H,28,32)(H2,27,29,30,33)/t20-/m1/s1
InChIKeyUSEVDYAHGRUEST-HXUWFJFHSA-N
MW466.59 g/mol
LogP3.82
Rot. Bonds7

About N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide

N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide (PubChem CID 21034103) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide
PubChem CID21034103
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC NameN-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(CC3CCCCC3)C2)ccc1NC(=O)Nc1cnc(C)cn1
InChIInChI=1S/C25H34N6O3/c1-17-13-27-23(14-26-17)30-25(33)29-21-9-8-19(12-22(21)34-2)24(32)28-20-10-11-31(16-20)15-18-6-4-3-5-7-18/h8-9,12-14,18,20H,3-7,10-11,15-16H2,1-2H3,(H,28,32)(H2,27,29,30,33)/t20-/m1/s1
InChIKeyUSEVDYAHGRUEST-HXUWFJFHSA-N
XLogP3.82
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1-benzylpyrrolidin-3-yl) 3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzoate
CID 21034122
N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-3-methylbenzamide
CID 25448585
4-amino-N-cyclohexyl-3-methoxybenzamide;1-(cyclopropylmethyl)piperazine;ethane
CID 143522216
N-[1-(cyclohexylmethyl)piperidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 171993172
N-cyclohexyl-4-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbenzamide
CID 55879424
N-cyclohexyl-3-ethoxy-4-methoxybenzamide
CID 2992515
N-cycloheptyl-3-ethoxy-4-methoxybenzamide
CID 24539374
N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-4-(methoxymethyl)benzamide
CID 95616964
N-(5-chloro-2-pyridinyl)-3-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]carbamoylamino]benzamide
CID 166231263
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599
N-cycloheptyl-6-(2,4-dimethoxyanilino)pyridine-3-carboxamide
CID 109161067
1-[5-methyl-2-[3-(1-methylpiperidin-3-yl)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 142167522

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide?
The IUPAC name of N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide (CID 21034103) is N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide.
What is the SMILES notation for N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide?
The canonical SMILES for N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide is COc1cc(C(=O)N[C@@H]2CCN(CC3CCCCC3)C2)ccc1NC(=O)Nc1cnc(C)cn1.
What is the InChIKey of N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide?
The InChIKey is USEVDYAHGRUEST-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-17-13-27-23(14-26-17)30-25(33)29-21-9-8-19(12-22(21)34-2)24(32)28-20-10-11-31(16-20)15-18-6-4-3-5-7-18/h8-9,12-14,18,20H,3-7,10-11,15-16H2,1-2H3,(H,28,32)(H2,27,29,30,33)/t20-/m1/s1.
What are the key properties of N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide?
N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide has a molecular weight of 466.59 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-methoxy-4-[(5-methylpyrazin-2-yl)carbamoylamino]benzamide is sourced from PubChem (CID 21034103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).