5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile

C27H27N5O2 — CID 90301662

IUPAC5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3ncoc3c2)c(C2CC2)nc1N1CCN(C(=O)C2CC2)[C@H](C2CC2)C1
InChIInChI=1S/C27H27N5O2/c28-13-20-11-21(19-7-8-22-24(12-19)34-15-29-22)25(17-3-4-17)30-26(20)31-9-10-32(27(33)18-5-6-18)23(14-31)16-1-2-16/h7-8,11-12,15-18,23H,1-6,9-10,14H2/t23-/m0/s1
InChIKeyJFRKZDHAORGTTO-QHCPKHFHSA-N
MW453.55 g/mol
LogP4.48
Rot. Bonds5

About 5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile

5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile (PubChem CID 90301662) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
PubChem CID90301662
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3ncoc3c2)c(C2CC2)nc1N1CCN(C(=O)C2CC2)[C@H](C2CC2)C1
InChIInChI=1S/C27H27N5O2/c28-13-20-11-21(19-7-8-22-24(12-19)34-15-29-22)25(17-3-4-17)30-26(20)31-9-10-32(27(33)18-5-6-18)23(14-31)16-1-2-16/h7-8,11-12,15-18,23H,1-6,9-10,14H2/t23-/m0/s1
InChIKeyJFRKZDHAORGTTO-QHCPKHFHSA-N
XLogP4.48
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-4-[3-amino-5-(1,3-benzoxazol-6-yl)-6-cyclopropyl-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-cyclopropylmethanone
CID 71137167
2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 78013534
5-(2-aminopyrimidin-4-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 86728547
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
CID 71119076
5-(2-chloroquinolin-5-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 89288535
N-[3-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]ethenesulfonamide
CID 89288280
5-(2-amino-6-ethenylpyrimidin-4-yl)-2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile
CID 89288284
2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 71119303
(Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride
CID 135292284
5-(1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 71118937
[5-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]quinolin-2-yl] trifluoromethanesulfonate
CID 89288424
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 90305585

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile?
The IUPAC name of 5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile (CID 90301662) is 5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile.
What is the SMILES notation for 5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile?
The canonical SMILES for 5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile is N#Cc1cc(-c2ccc3ncoc3c2)c(C2CC2)nc1N1CCN(C(=O)C2CC2)[C@H](C2CC2)C1.
What is the InChIKey of 5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile?
The InChIKey is JFRKZDHAORGTTO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N5O2/c28-13-20-11-21(19-7-8-22-24(12-19)34-15-29-22)25(17-3-4-17)30-26(20)31-9-10-32(27(33)18-5-6-18)23(14-31)16-1-2-16/h7-8,11-12,15-18,23H,1-6,9-10,14H2/t23-/m0/s1.
What are the key properties of 5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile?
5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile has a molecular weight of 453.55 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-6-yl)-2-[(3R)-4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropylpyridine-3-carbonitrile is sourced from PubChem (CID 90301662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).