tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol

C41H46F2N8O4 — CID 146171920

IUPACtert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(N3CCC(CO)CC3)nc2F)cc2cccnc21.OCC1CCN(c2ccc(-c3cc4cccnc4[nH]3)c(F)n2)CC1
InChIInChI=1S/C23H27FN4O3.C18H19FN4O/c1-23(2,3)31-22(30)28-18(13-16-5-4-10-25-21(16)28)17-6-7-19(26-20(17)24)27-11-8-15(14-29)9-12-27;19-17-14(15-10-13-2-1-7-20-18(13)21-15)3-4-16(22-17)23-8-5-12(11-24)6-9-23/h4-7,10,13,15,29H,8-9,11-12,14H2,1-3H3;1-4,7,10,12,24H,5-6,8-9,11H2,(H,20,21)
InChIKeyQRYKQDZFSHCUJQ-UHFFFAOYSA-N
MW752.87 g/mol
LogP7.20
Rot. Bonds6

About tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol

tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol (PubChem CID 146171920) has the molecular formula C41H46F2N8O4 and a molecular weight of 752.87 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol
PubChem CID146171920
Molecular FormulaC41H46F2N8O4
Molecular Weight752.87 g/mol
Exact Mass752.36
IUPAC Nametert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(N3CCC(CO)CC3)nc2F)cc2cccnc21.OCC1CCN(c2ccc(-c3cc4cccnc4[nH]3)c(F)n2)CC1
InChIInChI=1S/C23H27FN4O3.C18H19FN4O/c1-23(2,3)31-22(30)28-18(13-16-5-4-10-25-21(16)28)17-6-7-19(26-20(17)24)27-11-8-15(14-29)9-12-27;19-17-14(15-10-13-2-1-7-20-18(13)21-15)3-4-16(22-17)23-8-5-12(11-24)6-9-23/h4-7,10,13,15,29H,8-9,11-12,14H2,1-3H3;1-4,7,10,12,24H,5-6,8-9,11H2,(H,20,21)
InChIKeyQRYKQDZFSHCUJQ-UHFFFAOYSA-N
XLogP7.20
TPSA145.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.87
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol?
The IUPAC name of tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol (CID 146171920) is tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol.
What is the SMILES notation for tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol?
The canonical SMILES for tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol is CC(C)(C)OC(=O)n1c(-c2ccc(N3CCC(CO)CC3)nc2F)cc2cccnc21.OCC1CCN(c2ccc(-c3cc4cccnc4[nH]3)c(F)n2)CC1.
What is the InChIKey of tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol?
The InChIKey is QRYKQDZFSHCUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3.C18H19FN4O/c1-23(2,3)31-22(30)28-18(13-16-5-4-10-25-21(16)28)17-6-7-19(26-20(17)24)27-11-8-15(14-29)9-12-27;19-17-14(15-10-13-2-1-7-20-18(13)21-15)3-4-16(22-17)23-8-5-12(11-24)6-9-23/h4-7,10,13,15,29H,8-9,11-12,14H2,1-3H3;1-4,7,10,12,24H,5-6,8-9,11H2,(H,20,21).
What are the key properties of tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol?
tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol has a molecular weight of 752.87 g/mol, XLogP of 7.20, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylate;[1-[6-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]methanol is sourced from PubChem (CID 146171920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).