1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C23H22F3N5O2 — CID 164918425

IUPAC1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCOc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)[C@H](C)O)c3F)c2cc1C1(C#N)CC1
InChIInChI=1S/C23H22F3N5O2/c1-12(14-5-4-6-16(18(14)24)23(25,26)13(2)32)30-19-15-9-17(22(10-27)7-8-22)21(33-3)31-20(15)29-11-28-19/h4-6,9,11-13,32H,7-8H2,1-3H3,(H,28,29,30,31)/t12-,13+/m1/s1
InChIKeyRTWFFPUTXCCQSX-OLZOCXBDSA-N
MW457.46 g/mol
LogP4.37
Rot. Bonds7

About 1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918425) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
PubChem CID164918425
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
SMILESCOc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)[C@H](C)O)c3F)c2cc1C1(C#N)CC1
InChIInChI=1S/C23H22F3N5O2/c1-12(14-5-4-6-16(18(14)24)23(25,26)13(2)32)30-19-15-9-17(22(10-27)7-8-22)21(33-3)31-20(15)29-11-28-19/h4-6,9,11-13,32H,7-8H2,1-3H3,(H,28,29,30,31)/t12-,13+/m1/s1
InChIKeyRTWFFPUTXCCQSX-OLZOCXBDSA-N
XLogP4.37
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918425) is 1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is COc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)[C@H](C)O)c3F)c2cc1C1(C#N)CC1.
What is the InChIKey of 1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is RTWFFPUTXCCQSX-OLZOCXBDSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-12(14-5-4-6-16(18(14)24)23(25,26)13(2)32)30-19-15-9-17(22(10-27)7-8-22)21(33-3)31-20(15)29-11-28-19/h4-6,9,11-13,32H,7-8H2,1-3H3,(H,28,29,30,31)/t12-,13+/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?
1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 457.46 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-[3-[(2S)-1,1-difluoro-2-hydroxypropyl]-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).