1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile

C20H20F3N7O — CID 162672799

IUPAC1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCOCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccc(C#N)nc21
InChIInChI=1S/C20H20F3N7O/c1-31-11-30-10-15(14-5-4-12(7-24)27-18(14)30)17-16(20(21,22)23)9-26-19(29-17)28-13-3-2-6-25-8-13/h4-5,9-10,13,25H,2-3,6,8,11H2,1H3,(H,26,28,29)/t13-/m0/s1
InChIKeyGPNHYZOJBDPJHZ-ZDUSSCGKSA-N
MW431.42 g/mol
LogP3.15
Rot. Bonds5

About 1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile

1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile (PubChem CID 162672799) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile
PubChem CID162672799
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCOCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccc(C#N)nc21
InChIInChI=1S/C20H20F3N7O/c1-31-11-30-10-15(14-5-4-12(7-24)27-18(14)30)17-16(20(21,22)23)9-26-19(29-17)28-13-3-2-6-25-8-13/h4-5,9-10,13,25H,2-3,6,8,11H2,1H3,(H,26,28,29)/t13-/m0/s1
InChIKeyGPNHYZOJBDPJHZ-ZDUSSCGKSA-N
XLogP3.15
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile?
The IUPAC name of 1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile (CID 162672799) is 1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile.
What is the SMILES notation for 1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile?
The canonical SMILES for 1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile is COCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccc(C#N)nc21.
What is the InChIKey of 1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile?
The InChIKey is GPNHYZOJBDPJHZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-31-11-30-10-15(14-5-4-12(7-24)27-18(14)30)17-16(20(21,22)23)9-26-19(29-17)28-13-3-2-6-25-8-13/h4-5,9-10,13,25H,2-3,6,8,11H2,1H3,(H,26,28,29)/t13-/m0/s1.
What are the key properties of 1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile?
1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile has a molecular weight of 431.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 162672799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).